3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine

C15H21BrFNO — CID 20662447

IUPAC3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine
SMILESCN1CCCC(CCOCc2cc(Br)ccc2F)C1
InChIInChI=1S/C15H21BrFNO/c1-18-7-2-3-12(10-18)6-8-19-11-13-9-14(16)4-5-15(13)17/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKFDDBCZJHWTINM-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.84
Rot. Bonds5

About 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine

3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine (PubChem CID 20662447) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine.

Molecular Properties

Compound Name3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine
PubChem CID20662447
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine
SMILESCN1CCCC(CCOCc2cc(Br)ccc2F)C1
InChIInChI=1S/C15H21BrFNO/c1-18-7-2-3-12(10-18)6-8-19-11-13-9-14(16)4-5-15(13)17/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKFDDBCZJHWTINM-UHFFFAOYSA-N
XLogP3.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine?
The IUPAC name of 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine (CID 20662447) is 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine.
What is the SMILES notation for 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine?
The canonical SMILES for 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine is CN1CCCC(CCOCc2cc(Br)ccc2F)C1.
What is the InChIKey of 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine?
The InChIKey is KFDDBCZJHWTINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-18-7-2-3-12(10-18)6-8-19-11-13-9-14(16)4-5-15(13)17/h4-5,9,12H,2-3,6-8,10-11H2,1H3.
What are the key properties of 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine?
3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine has a molecular weight of 330.24 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-2-fluorophenyl)methoxy]ethyl]-1-methylpiperidine is sourced from PubChem (CID 20662447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).